文献类型：期刊文献

英文题名：Model-based method for the screening of solvents for chemical reactions

作者：Zhou, Teng[1];Qi, Zhiwen[2];Sundmacher, Kai[1,3]

机构：[1]Max Planck Inst Dynam Complex Tech Syst, D-39106 Magdeburg, Germany;[2]E China Univ Sci & Technol, Max Planck Partner Grp, State Key Lab Chem Engn, Shanghai 200237, Peoples R China;[3]Univ Magdeburg, D-39106 Magdeburg, Germany

年份：2014

卷号：115

起止页码：177

外文期刊名：CHEMICAL ENGINEERING SCIENCE

收录：;EI(收录号：20142417826978);WOS:【SCI-EXPANDED(收录号:WOS:000338820700016)】；

基金：The authors gratefully acknowledge the support from the International Max Planck Research School (IMPRS) in Magdeburg/Germany for Teng Zhou, the Max Planck Partner Group at the East China University of Science and Technology in Shanghai sponsored by the Max Planck Society in Germany, the Specialized Research Fund for the Doctoral Program of Higher Education (SRFDP 20120074110008) and the 111 Project in China (B08021).

语种：英文

外文关键词：Solvent selection; Chemical reactions; COSMO-RS; Molecular descriptors; Quantitative structure-property relationship

摘要：The selection of solvents is one of the most important factors in the early stage of chemical reactor design due to significant effects of solvents on both reaction kinetics and thermodynamics. In view of a large number of potential candidates, systematic methods are strongly required for guiding the solvent selection procedure. Unlike conventional solvent selection methods, which employ empirical or experimental parameters, the present work proposes a novel solvent screening method using theoretical descriptors to quantify solvent effects. These solvent descriptors are determined from COSMO-RS quantum chemical computations and advanced statistical analysis techniques. A model is developed by correlating a limited set of experimental reaction properties (reaction rate or reaction selectivity) in various solvents with the corresponding solvent descriptors. This model yields satisfactory solvent rankings for essential target properties. Based on extensive model predictions with 136 common solvents, a few promising candidates showing the highest reaction rates or selectivities were identified and their electronic and structural properties were characterized. The reliability of the proposed method was validated with three different reactions. As the underlying COSMO theories are solely based on molecular structure information, the method is a powerful tool for fast solvent pre-screening without the need for extensive experiments. (C) 2013 Elsevier Ltd. All rights reserved.